PubChemLite - Schembl29901228 (C21H11ClN2O6S2)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC(=C1)[N+](=O)[O-])N2C(=O)/C(=C/C3=CC=C(O3)C4=CC(=C(C=C4)Cl)C(=O)O)/SC2=S

InChI

InChI=1S/C21H11ClN2O6S2/c22-16-6-4-11(8-15(16)20(26)27)17-7-5-14(30-17)10-18-19(25)23(21(31)32-18)12-2-1-3-13(9-12)24(28)29/h1-10H,(H,26,27)/b18-10-

InChIKey

XKQHGNDHSKFMGG-ZDLGFXPLSA-N

Compound name

2-chloro-5-[5-[(Z)-[3-(3-nitrophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	486.98198	214.5
[M+Na]+	508.96392	221.6
[M-H]-	484.96742	226.4
[M+NH4]+	504.00852	222.5
[M+K]+	524.93786	211.0
[M+H-H2O]+	468.97196	213.4
[M+HCOO]-	530.97290	220.9
[M+CH3COO]-	544.98855	222.1
[M+Na-2H]-	506.94937	210.6
[M]+	485.97415	217.0
[M]-	485.97525	217.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

486.98198

214.5

[M+Na]+

508.96392

221.6

[M-H]-

484.96742

226.4

[M+NH4]+

504.00852

222.5

[M+K]+

524.93786

211.0

[M+H-H2O]+

468.97196

213.4

[M+HCOO]-

530.97290

220.9

[M+CH3COO]-

544.98855

222.1

[M+Na-2H]-

506.94937

210.6

[M]+

485.97415

217.0

[M]-

485.97525

217.0

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Schembl29901228

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe